Temperature-Dependent Frictional Behavior of MoS in Humid Environments: Insights from Water Molecule Adsorption and DFT Analyses.

This study investigates the temperature-dependent frictional behavior of MoS in humid environments within the context of a long-standing debate over increased friction due to oxidation processes or molecular adsorption. By combining sliding friction experiments and density functional theory (DFT)-based first-principles simulations, it aims to clarify the role of water molecule adsorption in influencing frictional properties of MoS, addressing the challenge of identifying interfacial bonding behavior responsible for friction in such conditions. Sliding experiments revealed that magnetron-sputtered MoS exhibits a reduction in the coefficient of friction (COF) with an increase in temperature from 25 to 100 °C under 20 and 40% relative humidity.

Aluminum alloy compositions and properties extracted from a corpus of scientific manuscripts and US patents.

Researchers continue to explore and develop aluminum alloys with new compositions and improved performance characteristics. An understanding of the current design space can help accelerate the discovery of new alloys. We present two datasets: 1) chemical composition, and 2) mechanical properties for predominantly wrought aluminum alloys.

Ultralow-loading platinum-cobalt fuel cell catalysts derived from imidazolate frameworks.

Achieving high catalytic performance with the lowest possible amount of platinum is critical for fuel cell cost reduction. Here we describe a method of preparing highly active yet stable electrocatalysts containing ultralow-loading platinum content by using cobalt or bimetallic cobalt and zinc zeolitic imidazolate frameworks as precursors. Synergistic catalysis between strained platinum-cobalt core-shell nanoparticles over a platinum-group metal (PGM)-free catalytic substrate led to excellent fuel cell performance under 1 atmosphere of O or air at both high-voltage and high-current domains.

Roles of sliding-induced defects and dissociated water molecules on low friction of graphene.

Sliding contact experiments and first-principles calculations were performed to elucidate the roles of structural defects and water dissociative adsorption process on the tribo-chemical mechanisms responsible for low friction of graphene. Sliding friction tests conducted in ambient air and under a dry N atmosphere showed that in both cases a high running-in coefficient of friction (COF) occurred initially but a low steady-state COF was reached only when the sliding was continued in air with moisture. Density functional theory (DFT) calculations indicated that the energy barrier (E ) for dissociative adsorption of HO was significantly lower in case of reconstructed graphene with a monovacancy compared to pristine graphene.

Machine learnt bond order potential to model metal-organic (Co-C) heterostructures.

A fundamental understanding of the inter-relationships between structure, morphology, atomic scale dynamics, chemistry, and physical properties of mixed metallic-covalent systems is essential to design novel functional materials for applications in flexible nano-electronics, energy storage and catalysis. To achieve such knowledge, it is imperative to develop robust and computationally efficient atomistic models that describe atomic interactions accurately within a single framework. Here, we present a unified Tersoff-Brenner type bond order potential (BOP) for a Co-C system, trained against lattice parameters, cohesive energies, equation of state, and elastic constants of different crystalline phases of cobalt as well as orthorhombic CoC derived from density functional theory (DFT) calculations.

Machine Learning Force Field Parameters from Ab Initio Data.

Machine learning (ML) techniques with the genetic algorithm (GA) have been applied to determine a polarizable force field parameters using only ab initio data from quantum mechanics (QM) calculations of molecular clusters at the MP2/6-31G(d,p), DFMP2(fc)/jul-cc-pVDZ, and DFMP2(fc)/jul-cc-pVTZ levels to predict experimental condensed phase properties (i.e., density and heat of vaporization).

Atomic and electronic structure of Lomer dislocations at CdTe bicrystal interface.

Extended defects are of considerable importance in determining the electronic properties of semiconductors, especially in photovoltaics (PVs), due to their effects on electron-hole recombination. We employ model systems to study the effects of dislocations in CdTe by constructing grain boundaries using wafer bonding. Atomic-resolution scanning transmission electron microscopy (STEM) of a [1-10]/(110) 4.

Oxidation-assisted ductility of aluminium nanowires.

Oxidation can drastically change mechanical properties of nanostructures that typically have large surface-to-volume ratios. However, the underlying mechanisms describing the effect oxidation has on the mechanical properties of nanostructures have yet to be characterized. Here we use reactive molecular dynamics and show that the oxidation enhances the aluminium nanowire ductility, and the oxide shell exhibits superplastic behaviour.